[(3S,4S)-2,2-dimethyl-5-oxidanyl-6-[(E)-3-oxidanylidene-3-piperidin-1-yl-prop-1-enyl]-4-piperidin-1-ium-1-yl-3,4-dihydrochromen-3-yl] 3-methylbutanoate

Systemtic Name: [(3S,4S)-2,2-dimethyl-5-oxidanyl-6-[(E)-3-oxidanylidene-3-piperidin-1-yl-prop-1-enyl]-4-piperidin-1-ium-1-yl-3,4-dihydrochromen-3-yl] 3-methylbutanoate Openeye Name: [(3S,4S)-5-hydroxy-2,2-dimethyl-6-[(E)-3-oxo-3-(1-piperidyl)prop-1-enyl]-4-piperidin-1-ium-1-yl-chroman-3-yl] 3-methylbutanoate CAS Name: 3-methylbutanoic acid [(3S,4S)-5-hydroxy-2,2-dimethyl-6-[(E)-3-oxo-3-(1-piperidinyl)prop-1-enyl]-4-(1-piperidin-1-iumyl)-3,4-dihydro-2H-1-benzopyran-3-yl] ester IUPAC Name: [(3S,4S)-5-hydroxy-2,2-dimethyl-6-[(E)-3-oxo-3-piperidin-1-ylprop-1-enyl]-4-piperidin-1-ium-1-yl-3,4-dihydrochromen-3-yl] 3-methylbutanoate Traditional Name: 3-methylbutyric acid [(3S,4S)-5-hydroxy-6-[(E)-3-keto-3-piperidino-prop-1-enyl]-2,2-dimethyl-4-piperidin-1-ium-1-yl-chroman-3-yl] ester Formula: C29H43N2O5+ MolecularWeight: 499.66212

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CC(=O)OC1C(C2=C(C=CC(=C2O)C=CC(=O)N3CCCCC3)OC1(C)C)[NH+]4CCCCC4

Isomeric SMILES

CC(C)CC(=O)O[C@H]1[C@H](C2=C(C=CC(=C2O)/C=C/C(=O)N3CCCCC3)OC1(C)C)[NH+]4CCCCC4

InChI

InChI=1S/C29H42N2O5/c1-20(2)19-24(33)35-28-26(31-17-9-6-10-18-31)25-22(36-29(28,3)4)13-11-21(27(25)34)12-14-23(32)30-15-7-5-8-16-30/h11-14,20,26,28,34H,5-10,15-19H2,1-4H3/p+1/b14-12+/t26-,28-/m0/s1